REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pyo_1_V DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.858 175.900 -0.070 0.000 1.272 3 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 3 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 4 R N 1.245 121.800 120.500 0.090 0.000 2.720 4 R HA 0.866 5.206 4.340 0.000 0.000 0.272 4 R C -1.587 174.707 176.300 -0.010 0.000 0.991 4 R CA -1.213 54.891 56.100 0.007 0.000 1.010 4 R CB 2.261 32.553 30.300 -0.014 0.000 1.141 4 R HN 0.709 nan 8.270 nan 0.000 0.494 5 L N 1.634 122.817 121.223 -0.066 0.000 2.641 5 L HA 0.260 4.600 4.340 0.000 0.000 0.261 5 L C -1.412 175.371 176.870 -0.145 0.000 0.926 5 L CA -0.884 53.909 54.840 -0.078 0.000 0.917 5 L CB 1.880 43.890 42.059 -0.081 0.000 1.361 5 L HN 0.366 nan 8.230 nan 0.000 0.417 6 K N 4.024 124.337 120.400 -0.145 0.000 2.278 6 K HA 0.577 4.897 4.320 0.000 0.000 0.289 6 K C -0.274 175.983 176.600 -0.571 0.000 1.080 6 K CA 0.242 56.348 56.287 -0.303 0.000 0.934 6 K CB 0.657 33.043 32.500 -0.191 0.000 1.093 6 K HN 0.554 nan 8.250 nan 0.000 0.459 7 A N 3.928 126.372 122.820 -0.627 0.000 2.242 7 A HA 0.731 5.051 4.320 0.000 0.000 0.304 7 A C -1.119 175.816 177.584 -1.082 0.000 1.100 7 A CA -0.388 51.246 52.037 -0.672 0.000 0.860 7 A CB 0.365 19.124 19.000 -0.402 0.000 1.168 7 A HN 0.659 nan 8.150 nan 0.000 0.503 8 Y N -2.478 117.547 120.300 -0.458 0.000 2.597 8 Y HA 0.478 5.028 4.550 0.000 0.000 0.340 8 Y C -1.152 174.569 175.900 -0.297 0.000 1.097 8 Y CA -0.661 57.179 58.100 -0.434 0.000 1.037 8 Y CB 1.166 39.176 38.460 -0.750 0.000 1.305 8 Y HN 0.585 nan 8.280 nan 0.000 0.463 9 Y N 1.700 122.088 120.300 0.147 0.000 2.319 9 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 9 Y C 0.540 176.699 175.900 0.431 0.000 1.133 9 Y CA -0.262 57.973 58.100 0.225 0.000 1.265 9 Y CB 0.800 39.354 38.460 0.158 0.000 1.218 9 Y HN 0.361 nan 8.280 nan 0.000 0.508 10 R N 1.774 122.558 120.500 0.475 0.000 2.720 10 R HA 0.341 4.681 4.340 0.000 0.000 0.272 10 R C -0.251 176.187 176.300 0.230 0.000 0.991 10 R CA -0.218 56.092 56.100 0.350 0.000 1.010 10 R CB 1.689 32.163 30.300 0.290 0.000 1.141 10 R HN 0.847 nan 8.270 nan 0.000 0.494 11 E N 0.687 120.967 120.200 0.134 0.000 3.777 11 E HA 0.191 4.541 4.350 0.000 0.000 0.247 11 E C 0.494 177.127 176.600 0.054 0.000 1.256 11 E CA 0.775 57.237 56.400 0.102 0.000 1.786 11 E CB -0.022 29.739 29.700 0.100 0.000 1.722 11 E HN 0.676 nan 8.360 nan 0.000 0.810 12 G N 0.020 108.836 108.800 0.026 0.000 2.958 12 G HA2 0.182 4.142 3.960 0.000 0.000 0.225 12 G HA3 0.182 4.142 3.960 0.000 0.000 0.225 12 G C -0.518 174.370 174.900 -0.020 0.000 1.036 12 G CA -0.306 44.798 45.100 0.006 0.000 0.880 12 G HN 0.066 nan 8.290 nan 0.000 0.557 13 E N 1.757 121.930 120.200 -0.045 0.000 2.529 13 E HA 0.143 4.493 4.350 0.000 0.000 0.259 13 E C 0.076 176.634 176.600 -0.070 0.000 0.966 13 E CA 0.450 56.798 56.400 -0.085 0.000 0.937 13 E CB 0.548 30.142 29.700 -0.177 0.000 0.923 13 E HN 0.211 nan 8.360 nan 0.000 0.468 14 K N 5.848 126.211 120.400 -0.062 0.000 2.395 14 K HA -0.020 4.300 4.320 0.000 0.000 0.283 14 K C -1.726 174.842 176.600 -0.054 0.000 1.068 14 K CA -0.937 55.321 56.287 -0.048 0.000 1.039 14 K CB 0.210 32.685 32.500 -0.041 0.000 0.924 14 K HN 0.338 nan 8.250 nan 0.000 0.468 15 P HA -0.318 nan 4.420 nan 0.000 0.216 15 P C 1.295 178.574 177.300 -0.035 0.000 1.157 15 P CA 1.631 64.712 63.100 -0.032 0.000 0.880 15 P CB 0.186 31.874 31.700 -0.020 0.000 0.791 16 S N -0.596 115.084 115.700 -0.034 0.000 2.345 16 S HA -0.044 4.426 4.470 0.000 0.000 0.219 16 S C 2.182 176.761 174.600 -0.036 0.000 1.031 16 S CA 1.036 59.217 58.200 -0.032 0.000 0.984 16 S CB -1.599 61.583 63.200 -0.029 0.000 0.874 16 S HN 0.132 nan 8.310 nan 0.000 0.451 17 A N 1.614 124.411 122.820 -0.039 0.000 2.024 17 A HA 0.058 4.378 4.320 0.000 0.000 0.220 17 A C 2.180 179.733 177.584 -0.052 0.000 1.164 17 A CA 1.453 53.465 52.037 -0.041 0.000 0.643 17 A CB -0.845 18.131 19.000 -0.041 0.000 0.806 17 A HN 0.511 nan 8.150 nan 0.000 0.451 18 L N -0.003 121.180 121.223 -0.066 0.000 2.017 18 L HA -0.151 4.189 4.340 0.000 0.000 0.208 18 L C 2.460 179.296 176.870 -0.057 0.000 1.073 18 L CA 2.112 56.898 54.840 -0.089 0.000 0.745 18 L CB -0.540 41.448 42.059 -0.119 0.000 0.894 18 L HN 0.387 nan 8.230 nan 0.000 0.432 19 R N -0.756 119.719 120.500 -0.041 0.000 2.096 19 R HA -0.132 4.208 4.340 0.000 0.000 0.235 19 R C 2.283 178.569 176.300 -0.022 0.000 1.127 19 R CA 1.654 57.737 56.100 -0.029 0.000 0.968 19 R CB -0.487 29.796 30.300 -0.030 0.000 0.861 19 R HN 0.361 nan 8.270 nan 0.000 0.440 20 R N 0.597 121.082 120.500 -0.024 0.000 2.105 20 R HA -0.115 4.225 4.340 0.000 0.000 0.239 20 R C 2.379 178.670 176.300 -0.015 0.000 1.135 20 R CA 1.386 57.474 56.100 -0.019 0.000 0.967 20 R CB -0.476 29.812 30.300 -0.020 0.000 0.861 20 R HN 0.252 nan 8.270 nan 0.000 0.442 21 A N -0.104 122.704 122.820 -0.021 0.000 1.851 21 A HA -0.026 4.294 4.320 0.000 0.000 0.216 21 A C 1.788 179.372 177.584 0.000 0.000 1.195 21 A CA 1.916 53.943 52.037 -0.016 0.000 0.622 21 A CB -0.495 18.486 19.000 -0.031 0.000 0.831 21 A HN 0.501 nan 8.150 nan 0.000 0.444 22 G N -3.032 105.773 108.800 0.008 0.000 3.784 22 G HA2 0.062 4.022 3.960 0.000 0.000 0.220 22 G HA3 0.062 4.022 3.960 0.000 0.000 0.220 22 G C -0.249 174.683 174.900 0.053 0.000 0.895 22 G CA -0.183 44.934 45.100 0.028 0.000 0.939 22 G HN 0.243 nan 8.290 nan 0.000 0.708 23 K N 0.882 121.316 120.400 0.056 0.000 2.185 23 K HA 0.576 4.896 4.320 0.000 0.000 0.269 23 K C -0.552 176.089 176.600 0.068 0.000 0.987 23 K CA -0.873 55.488 56.287 0.123 0.000 0.865 23 K CB 2.496 35.119 32.500 0.204 0.000 1.090 23 K HN 0.273 nan 8.250 nan 0.000 0.450 24 L N 4.927 126.181 121.223 0.053 0.000 2.261 24 L HA 0.344 4.684 4.340 0.000 0.000 0.289 24 L C -2.516 174.342 176.870 -0.019 0.000 1.059 24 L CA -1.526 53.276 54.840 -0.064 0.000 0.816 24 L CB 0.656 42.562 42.059 -0.254 0.000 1.191 24 L HN 0.320 nan 8.230 nan 0.000 0.431 25 P HA 0.335 nan 4.420 nan 0.000 0.267 25 P C -0.320 176.879 177.300 -0.167 0.000 1.195 25 P CA 0.193 63.309 63.100 0.027 0.000 0.773 25 P CB 0.603 32.352 31.700 0.083 0.000 0.837 26 G N -0.618 108.088 108.800 -0.156 0.000 2.451 26 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 26 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 26 G C -2.140 172.710 174.900 -0.083 0.000 1.427 26 G CA -0.411 44.420 45.100 -0.449 0.000 0.792 26 G HN 0.398 nan 8.290 nan 0.000 0.498 27 V N 0.935 120.829 119.914 -0.033 0.000 2.817 27 V HA 0.596 4.716 4.120 0.000 0.000 0.303 27 V C 0.038 176.352 176.094 0.366 0.000 1.151 27 V CA -0.648 61.778 62.300 0.209 0.000 0.929 27 V CB 1.743 33.717 31.823 0.252 0.000 1.030 27 V HN 1.093 nan 8.190 nan 0.000 0.427 28 M N 5.092 124.905 119.600 0.355 0.000 2.367 28 M HA 0.947 5.427 4.480 0.000 0.000 0.339 28 M C -0.991 175.544 176.300 0.392 0.000 1.177 28 M CA -0.307 55.198 55.300 0.341 0.000 1.068 28 M CB 1.664 34.364 32.600 0.167 0.000 1.602 28 M HN 0.778 nan 8.290 nan 0.000 0.457 29 Y N -0.126 120.293 120.300 0.198 0.000 2.638 29 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 29 Y C -1.873 174.192 175.900 0.276 0.000 1.182 29 Y CA -1.252 56.962 58.100 0.191 0.000 1.102 29 Y CB 0.687 39.250 38.460 0.172 0.000 1.343 29 Y HN 1.012 nan 8.280 nan 0.000 0.463 30 N N 0.860 119.746 118.700 0.310 0.000 3.506 30 N HA 0.273 5.013 4.740 0.000 0.000 0.331 30 N C 0.217 175.889 175.510 0.271 0.000 1.631 30 N CA -0.639 52.588 53.050 0.295 0.000 0.786 30 N CB 0.504 38.939 38.487 -0.087 0.000 2.023 30 N HN 0.862 nan 8.380 nan 0.000 0.621 31 R N -1.223 119.354 120.500 0.128 0.000 2.261 31 R HA -0.030 4.310 4.340 0.000 0.000 0.236 31 R C 0.269 176.341 176.300 -0.381 0.000 1.141 31 R CA 1.554 57.574 56.100 -0.133 0.000 1.001 31 R CB -0.665 29.465 30.300 -0.283 0.000 0.866 31 R HN 0.553 nan 8.270 nan 0.000 0.468 32 H N -1.419 117.727 119.070 0.126 0.000 3.771 32 H HA 0.242 4.798 4.556 0.000 0.000 0.260 32 H C -0.309 175.083 175.328 0.107 0.000 1.158 32 H CA -0.471 55.635 56.048 0.097 0.000 1.170 32 H CB 0.575 30.376 29.762 0.065 0.000 1.539 32 H HN 0.067 nan 8.280 nan 0.000 0.634 33 L N 1.867 123.225 121.223 0.225 0.000 2.334 33 L HA 0.480 4.820 4.340 0.000 0.000 0.270 33 L C -0.325 176.687 176.870 0.237 0.000 1.018 33 L CA -0.335 54.626 54.840 0.200 0.000 0.811 33 L CB 1.675 43.830 42.059 0.160 0.000 1.271 33 L HN 0.097 nan 8.230 nan 0.000 0.443 34 N N 2.930 121.753 118.700 0.206 0.000 2.839 34 N HA 0.329 5.069 4.740 0.000 0.000 0.258 34 N C -1.928 173.684 175.510 0.169 0.000 1.150 34 N CA -0.482 52.692 53.050 0.206 0.000 0.957 34 N CB 1.229 39.801 38.487 0.141 0.000 1.560 34 N HN 0.518 nan 8.380 nan 0.000 0.588 35 R N 2.481 123.083 120.500 0.170 0.000 2.515 35 R HA 0.279 4.619 4.340 0.000 0.000 0.278 35 R C -0.701 175.664 176.300 0.109 0.000 1.107 35 R CA -0.538 55.640 56.100 0.130 0.000 0.945 35 R CB 1.378 31.723 30.300 0.074 0.000 1.219 35 R HN 0.531 nan 8.270 nan 0.000 0.434 36 K N 2.223 122.699 120.400 0.127 0.000 2.412 36 K HA 0.193 4.513 4.320 0.000 0.000 0.284 36 K C 0.710 177.384 176.600 0.124 0.000 1.046 36 K CA -0.059 56.313 56.287 0.142 0.000 0.999 36 K CB 0.592 33.185 32.500 0.155 0.000 0.941 36 K HN 0.420 nan 8.250 nan 0.000 0.474 37 V N 0.837 120.838 119.914 0.145 0.000 3.165 37 V HA 0.743 4.864 4.120 0.000 0.000 0.307 37 V C -1.517 174.772 176.094 0.326 0.000 1.281 37 V CA -0.992 61.387 62.300 0.132 0.000 1.056 37 V CB 1.415 33.244 31.823 0.011 0.000 1.178 37 V HN 0.830 nan 8.190 nan 0.000 0.475 38 Y N -0.260 120.113 120.300 0.122 0.000 2.226 38 Y HA 0.663 5.213 4.550 0.000 0.000 0.314 38 Y C -0.830 175.205 175.900 0.225 0.000 1.268 38 Y CA -0.601 57.578 58.100 0.132 0.000 1.271 38 Y CB -0.239 38.286 38.460 0.108 0.000 1.294 38 Y HN 1.050 nan 8.280 nan 0.000 0.392 39 V N -0.560 119.466 119.914 0.186 0.000 3.751 39 V HA 0.537 4.657 4.120 0.000 0.000 0.274 39 V C -0.162 176.090 176.094 0.264 0.000 0.960 39 V CA 0.033 62.450 62.300 0.194 0.000 0.960 39 V CB 1.479 33.488 31.823 0.310 0.000 1.244 39 V HN 0.885 nan 8.190 nan 0.000 0.417 40 D N -1.263 119.291 120.400 0.256 0.000 2.185 40 D HA 0.378 5.018 4.640 0.000 0.000 0.247 40 D C 0.937 177.348 176.300 0.185 0.000 1.027 40 D CA -0.386 53.746 54.000 0.220 0.000 0.861 40 D CB 1.852 42.781 40.800 0.216 0.000 1.202 40 D HN 0.569 nan 8.370 nan 0.000 0.453 41 L N 2.970 124.264 121.223 0.118 0.000 1.955 41 L HA -0.175 4.165 4.340 0.000 0.000 0.213 41 L C 2.556 179.511 176.870 0.142 0.000 1.072 41 L CA 1.124 56.015 54.840 0.086 0.000 0.755 41 L CB -0.688 41.396 42.059 0.042 0.000 0.888 41 L HN 0.369 nan 8.230 nan 0.000 0.432 42 V N -0.056 119.928 119.914 0.117 0.000 2.287 42 V HA -0.312 3.808 4.120 0.000 0.000 0.248 42 V C 2.366 178.540 176.094 0.132 0.000 1.053 42 V CA 2.165 64.531 62.300 0.110 0.000 1.027 42 V CB -0.258 31.615 31.823 0.083 0.000 0.646 42 V HN 0.515 nan 8.190 nan 0.000 0.447 43 E N -0.597 119.691 120.200 0.146 0.000 2.007 43 E HA -0.245 4.105 4.350 0.000 0.000 0.194 43 E C 2.066 178.768 176.600 0.171 0.000 0.999 43 E CA 1.735 58.218 56.400 0.138 0.000 0.811 43 E CB -0.446 29.336 29.700 0.137 0.000 0.762 43 E HN 0.685 nan 8.360 nan 0.000 0.450 44 F N 2.503 122.499 119.950 0.077 0.000 2.154 44 F HA -0.279 4.248 4.527 0.000 0.000 0.301 44 F C 1.880 177.747 175.800 0.112 0.000 1.087 44 F CA 1.953 60.011 58.000 0.097 0.000 1.274 44 F CB -0.222 38.822 39.000 0.074 0.000 1.009 44 F HN -0.024 nan 8.300 nan 0.000 0.485 45 D N 0.239 120.862 120.400 0.372 0.000 2.095 45 D HA -0.215 4.425 4.640 0.000 0.000 0.192 45 D C 2.125 178.514 176.300 0.149 0.000 0.990 45 D CA 2.048 56.212 54.000 0.274 0.000 0.836 45 D CB -0.237 40.672 40.800 0.182 0.000 0.979 45 D HN 0.296 nan 8.370 nan 0.000 0.447 46 K N -0.258 120.198 120.400 0.094 0.000 2.152 46 K HA -0.087 4.233 4.320 0.000 0.000 0.206 46 K C 2.219 178.805 176.600 -0.022 0.000 1.048 46 K CA 0.814 57.126 56.287 0.041 0.000 0.933 46 K CB -0.082 32.444 32.500 0.042 0.000 0.721 46 K HN 0.076 nan 8.250 nan 0.000 0.447 47 V N 0.770 120.655 119.914 -0.048 0.000 2.237 47 V HA -0.234 3.886 4.120 0.000 0.000 0.245 47 V C 1.906 177.823 176.094 -0.294 0.000 1.046 47 V CA 1.753 63.950 62.300 -0.171 0.000 1.007 47 V CB -0.424 31.301 31.823 -0.164 0.000 0.638 47 V HN 0.223 nan 8.190 nan 0.000 0.445 48 F N 0.298 119.985 119.950 -0.438 0.000 2.502 48 F HA -0.026 4.501 4.527 0.000 0.000 0.298 48 F C 2.433 178.112 175.800 -0.201 0.000 1.111 48 F CA 0.813 58.550 58.000 -0.440 0.000 1.445 48 F CB -0.175 38.418 39.000 -0.678 0.000 1.081 48 F HN -0.066 nan 8.300 nan 0.000 0.558 49 R N 0.512 121.002 120.500 -0.017 0.000 2.103 49 R HA -0.200 4.140 4.340 0.000 0.000 0.234 49 R C 2.046 178.273 176.300 -0.122 0.000 1.132 49 R CA 2.168 58.263 56.100 -0.010 0.000 0.925 49 R CB -0.998 29.312 30.300 0.017 0.000 0.842 49 R HN 0.340 nan 8.270 nan 0.000 0.430 50 Q N -0.467 119.229 119.800 -0.174 0.000 2.096 50 Q HA 0.124 4.464 4.340 0.000 0.000 0.197 50 Q C 2.054 177.898 176.000 -0.260 0.000 0.964 50 Q CA 1.377 57.084 55.803 -0.161 0.000 0.838 50 Q CB -0.315 28.354 28.738 -0.115 0.000 0.906 50 Q HN 0.368 nan 8.270 nan 0.000 0.444 51 A N 0.987 123.458 122.820 -0.582 0.000 1.865 51 A HA -0.212 4.108 4.320 0.000 0.000 0.217 51 A C 1.475 178.739 177.584 -0.534 0.000 1.191 51 A CA 1.794 53.429 52.037 -0.670 0.000 0.623 51 A CB -1.005 17.518 19.000 -0.795 0.000 0.826 51 A HN 0.540 nan 8.150 nan 0.000 0.444 52 S N -0.656 114.395 115.700 -1.082 0.000 3.927 52 S HA -0.281 4.189 4.470 0.000 0.000 0.618 52 S C 0.175 174.187 174.600 -0.980 0.000 2.201 52 S CA 1.586 58.971 58.200 -1.357 0.000 4.160 52 S CB -1.758 61.164 63.200 -0.463 0.000 0.266 52 S HN 1.796 nan 8.310 nan 0.000 0.760 53 I N -1.549 118.655 120.570 -0.609 0.000 2.931 53 I HA 0.633 4.803 4.170 0.000 0.000 0.322 53 I C 0.308 176.014 176.117 -0.686 0.000 1.446 53 I CA -0.566 60.466 61.300 -0.447 0.000 0.825 53 I CB 0.418 38.260 38.000 -0.265 0.000 2.195 53 I HN 0.651 nan 8.210 nan 0.000 0.608 54 H N -0.822 118.096 119.070 -0.253 0.000 2.998 54 H HA 0.351 4.907 4.556 0.000 0.000 0.223 54 H C -0.012 175.125 175.328 -0.318 0.000 0.906 54 H CA 0.046 55.905 56.048 -0.315 0.000 1.014 54 H CB 0.608 30.064 29.762 -0.510 0.000 1.389 54 H HN 0.369 nan 8.280 nan 0.000 0.467 55 H N 1.247 120.412 119.070 0.160 0.000 2.525 55 H HA 0.392 4.948 4.556 0.000 0.000 0.340 55 H C 0.176 175.581 175.328 0.128 0.000 1.168 55 H CA -0.647 55.499 56.048 0.163 0.000 1.247 55 H CB 2.117 32.051 29.762 0.288 0.000 1.568 55 H HN -0.158 nan 8.280 nan 0.000 0.536 56 V N 2.419 122.475 119.914 0.236 0.000 2.785 56 V HA 0.188 4.308 4.120 0.000 0.000 0.300 56 V C 0.278 176.474 176.094 0.169 0.000 1.062 56 V CA -0.471 61.916 62.300 0.144 0.000 1.029 56 V CB 0.989 32.856 31.823 0.074 0.000 1.024 56 V HN 0.455 nan 8.190 nan 0.000 0.477 57 I N 2.672 123.298 120.570 0.095 0.000 2.478 57 I HA 0.335 4.505 4.170 0.000 0.000 0.287 57 I C -0.282 175.806 176.117 -0.048 0.000 1.042 57 I CA -0.224 61.114 61.300 0.063 0.000 1.067 57 I CB 1.912 39.936 38.000 0.040 0.000 1.233 57 I HN 0.258 nan 8.210 nan 0.000 0.431 58 V N 6.832 126.714 119.914 -0.053 0.000 2.508 58 V HA 0.258 4.378 4.120 0.000 0.000 0.281 58 V C 0.223 176.230 176.094 -0.145 0.000 1.041 58 V CA -0.339 61.901 62.300 -0.099 0.000 1.016 58 V CB 0.946 32.725 31.823 -0.075 0.000 0.984 58 V HN 0.437 nan 8.190 nan 0.000 0.478 59 L N 5.141 126.239 121.223 -0.208 0.000 2.264 59 L HA 0.431 4.771 4.340 0.000 0.000 0.289 59 L C 0.411 177.165 176.870 -0.194 0.000 1.044 59 L CA -0.378 54.307 54.840 -0.257 0.000 0.807 59 L CB 1.025 42.846 42.059 -0.396 0.000 1.192 59 L HN 0.539 nan 8.230 nan 0.000 0.425 60 E N 5.466 125.558 120.200 -0.181 0.000 1.963 60 E HA 0.283 4.633 4.350 0.000 0.000 0.274 60 E C -0.367 176.129 176.600 -0.174 0.000 1.061 60 E CA -0.251 56.063 56.400 -0.143 0.000 0.847 60 E CB 0.752 30.384 29.700 -0.112 0.000 1.083 60 E HN 0.450 nan 8.360 nan 0.000 0.402 61 L N 3.354 124.508 121.223 -0.115 0.000 2.453 61 L HA 0.203 4.543 4.340 0.000 0.000 0.261 61 L C -1.198 175.679 176.870 0.012 0.000 1.179 61 L CA -1.816 52.995 54.840 -0.048 0.000 0.813 61 L CB -0.069 42.053 42.059 0.104 0.000 1.110 61 L HN 0.131 nan 8.230 nan 0.000 0.466 62 P HA -0.116 nan 4.420 nan 0.000 0.223 62 P C 0.347 177.677 177.300 0.051 0.000 1.144 62 P CA 0.941 64.084 63.100 0.073 0.000 0.783 62 P CB 0.081 31.856 31.700 0.125 0.000 0.771 63 D N -1.291 119.151 120.400 0.070 0.000 2.371 63 D HA 0.072 4.712 4.640 0.000 0.000 0.234 63 D C 1.781 178.096 176.300 0.024 0.000 1.049 63 D CA 1.021 55.043 54.000 0.036 0.000 0.907 63 D CB -0.789 40.043 40.800 0.055 0.000 0.891 63 D HN 0.127 nan 8.370 nan 0.000 0.531 64 G N 0.688 109.498 108.800 0.017 0.000 2.228 64 G HA2 -0.367 3.593 3.960 0.000 0.000 0.270 64 G HA3 -0.367 3.593 3.960 0.000 0.000 0.270 64 G C 0.298 175.194 174.900 -0.005 0.000 0.976 64 G CA 0.120 45.220 45.100 0.000 0.000 0.636 64 G HN 0.428 nan 8.290 nan 0.000 0.542 65 Q N 0.957 120.761 119.800 0.007 0.000 2.289 65 Q HA 0.417 4.757 4.340 0.000 0.000 0.273 65 Q C 0.429 176.411 176.000 -0.029 0.000 1.029 65 Q CA 0.657 56.459 55.803 -0.001 0.000 0.896 65 Q CB 0.793 29.546 28.738 0.025 0.000 1.182 65 Q HN 0.618 nan 8.270 nan 0.000 0.385 66 S N 3.035 118.713 115.700 -0.037 0.000 2.466 66 S HA 0.442 4.912 4.470 0.000 0.000 0.313 66 S C -0.568 173.993 174.600 -0.064 0.000 1.078 66 S CA -0.842 57.324 58.200 -0.057 0.000 1.115 66 S CB 0.271 63.441 63.200 -0.050 0.000 1.006 66 S HN 0.320 nan 8.310 nan 0.000 0.487 67 L N 4.447 125.618 121.223 -0.087 0.000 2.289 67 L HA 0.512 4.852 4.340 0.000 0.000 0.285 67 L C -2.248 174.556 176.870 -0.110 0.000 1.049 67 L CA -2.048 52.736 54.840 -0.095 0.000 0.804 67 L CB 0.938 42.935 42.059 -0.105 0.000 1.195 67 L HN 0.410 nan 8.230 nan 0.000 0.428 68 P HA 0.164 nan 4.420 nan 0.000 0.225 68 P C -0.502 176.740 177.300 -0.096 0.000 1.830 68 P CA -0.442 62.607 63.100 -0.085 0.000 1.051 68 P CB -0.217 31.438 31.700 -0.075 0.000 1.929 69 T N 0.373 114.865 114.554 -0.105 0.000 2.912 69 T HA 0.773 5.123 4.350 0.000 0.000 0.280 69 T C 0.144 174.862 174.700 0.029 0.000 0.989 69 T CA -0.824 61.232 62.100 -0.072 0.000 0.995 69 T CB 1.120 69.899 68.868 -0.148 0.000 1.077 69 T HN 0.243 nan 8.240 nan 0.000 0.531 70 L N -1.686 119.626 121.223 0.148 0.000 2.506 70 L HA 0.714 5.054 4.340 0.000 0.000 0.257 70 L C -1.030 176.034 176.870 0.324 0.000 0.964 70 L CA -1.668 53.303 54.840 0.220 0.000 0.836 70 L CB 1.851 43.996 42.059 0.143 0.000 1.384 70 L HN 0.429 nan 8.230 nan 0.000 0.410 71 V N 2.950 123.070 119.914 0.342 0.000 2.377 71 V HA 0.157 4.277 4.120 0.000 0.000 0.254 71 V C 1.508 177.676 176.094 0.123 0.000 1.060 71 V CA -0.183 62.264 62.300 0.246 0.000 1.068 71 V CB -0.003 32.023 31.823 0.337 0.000 1.113 71 V HN 0.782 nan 8.190 nan 0.000 0.484 72 R N 2.572 123.124 120.500 0.087 0.000 2.237 72 R HA 0.050 4.391 4.340 0.000 0.000 0.219 72 R C 0.658 176.962 176.300 0.007 0.000 1.080 72 R CA 0.722 56.843 56.100 0.035 0.000 0.995 72 R CB 0.044 30.334 30.300 -0.017 0.000 0.875 72 R HN 0.851 nan 8.270 nan 0.000 0.462 73 Q N -1.003 118.799 119.800 0.004 0.000 2.574 73 Q HA 0.201 4.541 4.340 0.000 0.000 0.265 73 Q C -2.052 173.918 176.000 -0.049 0.000 0.975 73 Q CA -0.390 55.404 55.803 -0.015 0.000 0.923 73 Q CB 1.918 30.664 28.738 0.013 0.000 1.518 73 Q HN -0.103 nan 8.270 nan 0.000 0.401 74 V N 3.135 123.012 119.914 -0.061 0.000 2.531 74 V HA 0.414 4.534 4.120 0.000 0.000 0.301 74 V C -0.787 175.266 176.094 -0.067 0.000 1.034 74 V CA -0.941 61.293 62.300 -0.111 0.000 0.865 74 V CB 1.981 33.694 31.823 -0.183 0.000 0.995 74 V HN 0.676 nan 8.190 nan 0.000 0.424 75 N N 4.493 123.167 118.700 -0.042 0.000 2.448 75 N HA 0.373 5.113 4.740 0.000 0.000 0.250 75 N C -0.656 174.819 175.510 -0.058 0.000 1.136 75 N CA -0.337 52.692 53.050 -0.035 0.000 0.953 75 N CB 0.537 39.016 38.487 -0.013 0.000 1.251 75 N HN 0.437 nan 8.380 nan 0.000 0.502 76 L N 1.180 122.370 121.223 -0.055 0.000 2.410 76 L HA 0.142 4.482 4.340 0.000 0.000 0.273 76 L C 0.898 177.743 176.870 -0.041 0.000 1.152 76 L CA -0.292 54.517 54.840 -0.051 0.000 0.855 76 L CB 0.035 42.074 42.059 -0.034 0.000 1.129 76 L HN 0.364 nan 8.230 nan 0.000 0.463 77 D N 3.181 123.556 120.400 -0.042 0.000 2.348 77 D HA 0.112 4.752 4.640 0.000 0.000 0.253 77 D C 0.097 176.382 176.300 -0.026 0.000 1.161 77 D CA -0.313 53.666 54.000 -0.035 0.000 0.876 77 D CB 0.696 41.475 40.800 -0.035 0.000 1.160 77 D HN 0.176 nan 8.370 nan 0.000 0.459 78 K N 2.665 123.051 120.400 -0.024 0.000 2.159 78 K HA 0.134 4.454 4.320 0.000 0.000 0.242 78 K C 0.236 176.826 176.600 -0.016 0.000 1.043 78 K CA -0.247 56.029 56.287 -0.018 0.000 0.856 78 K CB 0.031 32.520 32.500 -0.018 0.000 1.072 78 K HN 0.698 nan 8.250 nan 0.000 0.514 79 R N 1.075 121.567 120.500 -0.012 0.000 2.690 79 R HA -0.213 4.127 4.340 0.000 0.000 0.306 79 R C -1.114 175.180 176.300 -0.009 0.000 0.979 79 R CA 0.648 56.742 56.100 -0.011 0.000 0.761 79 R CB -0.966 29.327 30.300 -0.012 0.000 2.077 79 R HN 0.779 nan 8.270 nan 0.000 0.486 80 R N 0.924 121.420 120.500 -0.006 0.000 1.709 80 R HA -0.187 4.153 4.340 0.000 0.000 0.388 80 R C -0.306 175.991 176.300 -0.005 0.000 1.255 80 R CA 1.213 57.310 56.100 -0.004 0.000 1.080 80 R CB -0.018 30.280 30.300 -0.003 0.000 3.200 80 R HN 0.705 nan 8.270 nan 0.000 0.488 81 R N 3.629 124.128 120.500 -0.002 0.000 2.697 81 R HA 0.214 4.554 4.340 0.000 0.000 0.265 81 R C 0.160 176.457 176.300 -0.006 0.000 1.009 81 R CA 0.017 56.115 56.100 -0.004 0.000 1.099 81 R CB 0.658 30.960 30.300 0.005 0.000 0.965 81 R HN 0.672 nan 8.270 nan 0.000 0.428 82 R N 1.673 122.163 120.500 -0.017 0.000 3.964 82 R HA 0.121 4.461 4.340 0.000 0.000 0.244 82 R C -3.056 173.210 176.300 -0.056 0.000 1.004 82 R CA -1.381 54.703 56.100 -0.027 0.000 1.148 82 R CB 1.659 31.945 30.300 -0.024 0.000 1.234 82 R HN 0.569 nan 8.270 nan 0.000 0.567 83 P HA 0.140 nan 4.420 nan 0.000 0.271 83 P C -0.432 176.778 177.300 -0.150 0.000 1.220 83 P CA 0.132 63.137 63.100 -0.158 0.000 0.768 83 P CB 1.060 32.595 31.700 -0.275 0.000 0.848 84 E N 0.857 120.986 120.200 -0.119 0.000 2.162 84 E HA -0.004 4.346 4.350 0.000 0.000 0.193 84 E C 0.406 176.977 176.600 -0.048 0.000 0.953 84 E CA 0.462 56.819 56.400 -0.073 0.000 0.849 84 E CB 0.335 30.011 29.700 -0.040 0.000 0.810 84 E HN 0.573 nan 8.360 nan 0.000 0.470 85 H N -0.869 118.080 119.070 -0.203 0.000 3.042 85 H HA 0.373 4.929 4.556 0.000 0.000 0.346 85 H C -1.839 173.323 175.328 -0.277 0.000 1.294 85 H CA -0.549 55.376 56.048 -0.206 0.000 1.141 85 H CB 1.676 31.357 29.762 -0.135 0.000 1.872 85 H HN -0.151 nan 8.280 nan 0.000 0.541 86 V N 3.471 122.797 119.914 -0.980 0.000 2.623 86 V HA 0.185 4.305 4.120 0.000 0.000 0.304 86 V C -0.614 175.007 176.094 -0.789 0.000 1.054 86 V CA -0.847 60.988 62.300 -0.775 0.000 0.882 86 V CB 1.874 33.177 31.823 -0.867 0.000 1.002 86 V HN 0.693 nan 8.190 nan 0.000 0.424 87 D N 2.986 123.133 120.400 -0.421 0.000 2.264 87 D HA 0.551 5.191 4.640 0.000 0.000 0.249 87 D C -0.833 175.267 176.300 -0.335 0.000 1.070 87 D CA 0.274 54.186 54.000 -0.147 0.000 0.912 87 D CB 1.386 42.279 40.800 0.156 0.000 1.193 87 D HN 0.394 nan 8.370 nan 0.000 0.427 88 F N 1.780 121.773 119.950 0.070 0.000 2.771 88 F HA 0.238 4.765 4.527 0.000 0.000 0.365 88 F C -0.374 175.329 175.800 -0.162 0.000 1.169 88 F CA -1.057 56.937 58.000 -0.010 0.000 1.093 88 F CB 1.032 40.037 39.000 0.009 0.000 1.363 88 F HN 0.193 nan 8.300 nan 0.000 0.496 89 F N 4.733 124.594 119.950 -0.149 0.000 2.444 89 F HA 0.469 4.996 4.527 0.000 0.000 0.360 89 F C -0.166 175.560 175.800 -0.124 0.000 1.106 89 F CA -0.815 57.002 58.000 -0.304 0.000 1.170 89 F CB 0.609 39.479 39.000 -0.217 0.000 1.113 89 F HN -0.020 nan 8.300 nan 0.000 0.521 90 V N 7.797 127.462 119.914 -0.415 0.000 2.432 90 V HA 0.148 4.268 4.120 0.000 0.000 0.271 90 V C 0.482 176.221 176.094 -0.592 0.000 1.046 90 V CA -0.507 61.571 62.300 -0.370 0.000 0.945 90 V CB 0.858 32.564 31.823 -0.196 0.000 0.992 90 V HN 0.669 nan 8.190 nan 0.000 0.471 91 L N 3.465 124.451 121.223 -0.394 0.000 2.448 91 L HA 0.542 4.882 4.340 0.000 0.000 0.258 91 L C 0.879 177.633 176.870 -0.193 0.000 1.104 91 L CA 0.057 54.696 54.840 -0.335 0.000 0.800 91 L CB 1.629 43.570 42.059 -0.196 0.000 1.241 91 L HN 0.809 nan 8.230 nan 0.000 0.472 92 S N -0.922 114.699 115.700 -0.131 0.000 4.167 92 S HA 0.126 4.596 4.470 0.000 0.000 0.168 92 S C -0.207 174.368 174.600 -0.042 0.000 1.032 92 S CA 0.188 58.346 58.200 -0.069 0.000 1.146 92 S CB 0.373 63.549 63.200 -0.040 0.000 1.888 92 S HN 0.884 nan 8.310 nan 0.000 0.844 93 D N 0.637 121.023 120.400 -0.023 0.000 2.266 93 D HA 0.067 4.707 4.640 0.000 0.000 0.304 93 D C 0.080 176.380 176.300 0.000 0.000 1.080 93 D CA -0.089 53.904 54.000 -0.011 0.000 0.850 93 D CB -0.465 40.331 40.800 -0.006 0.000 1.515 93 D HN 0.341 nan 8.370 nan 0.000 0.531 94 E N 2.659 122.863 120.200 0.008 0.000 2.398 94 E HA 0.177 4.527 4.350 0.000 0.000 0.263 94 E C -2.121 174.495 176.600 0.026 0.000 1.046 94 E CA -1.744 54.669 56.400 0.022 0.000 0.908 94 E CB -0.265 29.457 29.700 0.036 0.000 0.963 94 E HN 0.097 nan 8.360 nan 0.000 0.431 95 P HA 0.034 nan 4.420 nan 0.000 0.268 95 P C -0.480 176.859 177.300 0.064 0.000 1.208 95 P CA -0.237 62.886 63.100 0.038 0.000 0.777 95 P CB 0.915 32.634 31.700 0.031 0.000 0.875 96 V N 1.724 121.683 119.914 0.075 0.000 2.808 96 V HA 0.238 4.358 4.120 0.000 0.000 0.308 96 V C -0.580 175.578 176.094 0.107 0.000 1.099 96 V CA -0.784 61.591 62.300 0.126 0.000 0.920 96 V CB 2.189 34.121 31.823 0.181 0.000 1.014 96 V HN 0.427 nan 8.190 nan 0.000 0.425 97 E N 5.808 126.071 120.200 0.106 0.000 2.373 97 E HA 0.731 5.081 4.350 0.000 0.000 0.263 97 E C -0.209 176.460 176.600 0.116 0.000 1.073 97 E CA 0.118 56.566 56.400 0.080 0.000 0.894 97 E CB 1.122 30.855 29.700 0.055 0.000 1.008 97 E HN 0.801 nan 8.360 nan 0.000 0.420 98 M N -0.943 118.721 119.600 0.107 0.000 2.624 98 M HA 0.299 4.779 4.480 0.000 0.000 0.286 98 M C -1.790 174.622 176.300 0.187 0.000 1.095 98 M CA -0.729 54.683 55.300 0.185 0.000 0.865 98 M CB 0.909 33.603 32.600 0.157 0.000 1.762 98 M HN 0.375 nan 8.290 nan 0.000 0.527 99 Y N 2.350 122.681 120.300 0.052 0.000 2.637 99 Y HA 0.448 4.998 4.550 0.000 0.000 0.350 99 Y C 0.638 176.650 175.900 0.187 0.000 1.069 99 Y CA -0.706 57.453 58.100 0.099 0.000 1.397 99 Y CB 0.464 38.975 38.460 0.084 0.000 1.163 99 Y HN 0.532 nan 8.280 nan 0.000 0.527 100 V N 3.568 123.619 119.914 0.228 0.000 2.567 100 V HA 0.523 4.643 4.120 0.000 0.000 0.289 100 V C -2.515 173.638 176.094 0.099 0.000 1.049 100 V CA -3.038 59.368 62.300 0.177 0.000 0.969 100 V CB 1.212 33.074 31.823 0.066 0.000 0.995 100 V HN 0.400 nan 8.190 nan 0.000 0.471 101 P HA 0.339 nan 4.420 nan 0.000 0.278 101 P C -0.828 176.405 177.300 -0.111 0.000 1.270 101 P CA -0.162 62.781 63.100 -0.262 0.000 0.800 101 P CB 0.272 31.783 31.700 -0.315 0.000 1.142 102 L N -0.275 120.838 121.223 -0.182 0.000 2.676 102 L HA 0.306 4.646 4.340 0.000 0.000 0.262 102 L C -0.129 176.429 176.870 -0.521 0.000 0.965 102 L CA -0.345 54.294 54.840 -0.335 0.000 0.920 102 L CB 1.694 43.460 42.059 -0.489 0.000 1.260 102 L HN 0.196 nan 8.230 nan 0.000 0.422 103 R N 3.251 123.547 120.500 -0.340 0.000 2.296 103 R HA 0.361 4.701 4.340 0.000 0.000 0.327 103 R C -0.980 175.148 176.300 -0.286 0.000 1.137 103 R CA -0.517 55.380 56.100 -0.337 0.000 1.020 103 R CB 0.403 30.413 30.300 -0.483 0.000 1.110 103 R HN 0.261 nan 8.270 nan 0.000 0.499 104 F N 2.209 122.147 119.950 -0.021 0.000 2.502 104 F HA 0.102 4.629 4.527 0.000 0.000 0.371 104 F C 0.787 176.577 175.800 -0.016 0.000 1.083 104 F CA -0.270 57.727 58.000 -0.005 0.000 1.174 104 F CB 0.586 39.583 39.000 -0.006 0.000 1.096 104 F HN 0.084 nan 8.300 nan 0.000 0.545 105 V N 3.899 123.891 119.914 0.131 0.000 2.540 105 V HA 0.963 5.083 4.120 0.000 0.000 0.302 105 V C -0.226 175.911 176.094 0.071 0.000 1.035 105 V CA 0.172 62.516 62.300 0.074 0.000 0.873 105 V CB 1.116 32.963 31.823 0.040 0.000 0.992 105 V HN 1.068 nan 8.190 nan 0.000 0.428 106 G N 3.634 112.465 108.800 0.052 0.000 2.340 106 G HA2 0.265 4.225 3.960 0.000 0.000 0.527 106 G HA3 0.265 4.225 3.960 0.000 0.000 0.527 106 G C -0.439 174.479 174.900 0.031 0.000 1.381 106 G CA -0.218 44.906 45.100 0.040 0.000 1.001 106 G HN 1.685 nan 8.290 nan 0.000 0.626 107 T N 0.308 114.874 114.554 0.022 0.000 3.029 107 T HA 0.675 5.025 4.350 0.000 0.000 0.346 107 T C -2.194 172.513 174.700 0.011 0.000 1.211 107 T CA -1.458 60.650 62.100 0.013 0.000 1.009 107 T CB 1.269 70.142 68.868 0.009 0.000 1.084 107 T HN 0.414 nan 8.240 nan 0.000 0.536 108 P HA 0.260 nan 4.420 nan 0.000 0.268 108 P C 1.056 178.357 177.300 0.002 0.000 1.208 108 P CA -0.385 62.718 63.100 0.006 0.000 0.777 108 P CB 0.421 32.119 31.700 -0.003 0.000 0.875 109 A N 2.702 125.524 122.820 0.003 0.000 2.024 109 A HA -0.103 4.217 4.320 0.000 0.000 0.220 109 A C 2.268 179.851 177.584 -0.002 0.000 1.164 109 A CA 2.079 54.117 52.037 0.002 0.000 0.643 109 A CB -1.665 17.337 19.000 0.004 0.000 0.806 109 A HN 0.659 nan 8.150 nan 0.000 0.451 110 G N -0.276 108.520 108.800 -0.006 0.000 2.480 110 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 110 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 110 G C 1.436 176.330 174.900 -0.011 0.000 1.200 110 G CA 1.331 46.425 45.100 -0.011 0.000 0.782 110 G HN 0.372 nan 8.290 nan 0.000 0.554 111 V N 0.732 120.638 119.914 -0.012 0.000 2.867 111 V HA -0.129 3.991 4.120 0.000 0.000 0.260 111 V C 2.839 178.928 176.094 -0.007 0.000 1.099 111 V CA 1.618 63.912 62.300 -0.011 0.000 1.122 111 V CB -0.520 31.296 31.823 -0.012 0.000 0.708 111 V HN 0.312 nan 8.190 nan 0.000 0.490 112 R N 0.761 121.258 120.500 -0.005 0.000 2.062 112 R HA -0.008 4.332 4.340 0.000 0.000 0.231 112 R C 2.008 178.306 176.300 -0.003 0.000 1.136 112 R CA 1.487 57.585 56.100 -0.003 0.000 0.948 112 R CB -0.484 29.816 30.300 -0.001 0.000 0.845 112 R HN 0.477 nan 8.270 nan 0.000 0.430 113 A N 0.949 123.767 122.820 -0.003 0.000 2.281 113 A HA 0.262 4.582 4.320 0.000 0.000 0.231 113 A C 0.422 178.003 177.584 -0.005 0.000 1.317 113 A CA 0.507 52.542 52.037 -0.003 0.000 0.959 113 A CB -0.642 18.356 19.000 -0.003 0.000 0.900 113 A HN 0.471 nan 8.150 nan 0.000 0.497 114 G N -1.290 107.506 108.800 -0.006 0.000 2.686 114 G HA2 0.281 4.241 3.960 0.000 0.000 0.211 114 G HA3 0.281 4.241 3.960 0.000 0.000 0.211 114 G C 0.282 175.177 174.900 -0.009 0.000 0.829 114 G CA 0.233 45.329 45.100 -0.007 0.000 0.993 114 G HN 1.566 nan 8.290 nan 0.000 0.330 115 G N -0.914 107.878 108.800 -0.012 0.000 2.870 115 G HA2 0.913 4.873 3.960 0.000 0.000 0.299 115 G HA3 0.913 4.873 3.960 0.000 0.000 0.299 115 G C -0.993 173.894 174.900 -0.021 0.000 1.324 115 G CA 0.009 45.099 45.100 -0.016 0.000 0.808 115 G HN 1.349 nan 8.290 nan 0.000 0.535 116 V N 0.428 120.325 119.914 -0.028 0.000 2.656 116 V HA 0.387 4.507 4.120 0.000 0.000 0.307 116 V C -0.344 175.719 176.094 -0.051 0.000 1.051 116 V CA -0.670 61.609 62.300 -0.036 0.000 0.893 116 V CB 1.752 33.554 31.823 -0.034 0.000 0.999 116 V HN 0.697 nan 8.190 nan 0.000 0.426 117 L N 4.879 126.067 121.223 -0.059 0.000 2.451 117 L HA 0.247 4.587 4.340 0.000 0.000 0.272 117 L C 0.503 177.303 176.870 -0.117 0.000 1.258 117 L CA 0.817 55.604 54.840 -0.088 0.000 1.132 117 L CB -0.510 41.502 42.059 -0.079 0.000 1.361 117 L HN 0.630 nan 8.230 nan 0.000 0.438 118 Q N 3.687 123.413 119.800 -0.122 0.000 2.340 118 Q HA 0.269 4.609 4.340 0.000 0.000 0.249 118 Q C -0.413 175.449 176.000 -0.230 0.000 0.957 118 Q CA 0.129 55.850 55.803 -0.136 0.000 0.882 118 Q CB 1.216 29.893 28.738 -0.101 0.000 1.235 118 Q HN 0.776 nan 8.270 nan 0.000 0.439 119 E N 2.013 122.076 120.200 -0.228 0.000 2.551 119 E HA 0.168 4.518 4.350 0.000 0.000 0.321 119 E C -0.084 176.421 176.600 -0.157 0.000 0.975 119 E CA -0.387 55.801 56.400 -0.354 0.000 0.784 119 E CB 0.352 29.754 29.700 -0.497 0.000 1.493 119 E HN 0.230 nan 8.360 nan 0.000 0.385 120 I N 0.936 121.463 120.570 -0.073 0.000 2.209 120 I HA -0.071 4.099 4.170 0.000 0.000 0.220 120 I C 0.850 176.979 176.117 0.020 0.000 1.056 120 I CA 0.802 62.096 61.300 -0.010 0.000 1.354 120 I CB -1.420 36.630 38.000 0.083 0.000 1.145 120 I HN 0.606 nan 8.210 nan 0.000 0.396 121 H N 1.835 120.978 119.070 0.122 0.000 3.157 121 H HA 0.196 4.752 4.556 0.000 0.000 0.260 121 H C 0.774 176.271 175.328 0.283 0.000 1.232 121 H CA 0.112 56.264 56.048 0.173 0.000 1.488 121 H CB -0.122 29.720 29.762 0.133 0.000 1.548 121 H HN 0.108 nan 8.280 nan 0.000 0.487 122 R N 2.060 122.749 120.500 0.315 0.000 2.346 122 R HA 0.028 4.368 4.340 0.000 0.000 0.199 122 R C -0.424 176.012 176.300 0.227 0.000 1.015 122 R CA 0.408 56.711 56.100 0.337 0.000 1.058 122 R CB -0.190 30.246 30.300 0.228 0.000 0.921 122 R HN 0.722 nan 8.270 nan 0.000 0.475 123 D N -0.498 120.062 120.400 0.266 0.000 2.720 123 D HA 0.175 4.815 4.640 0.000 0.000 0.239 123 D C -0.714 175.732 176.300 0.243 0.000 1.218 123 D CA -0.818 53.327 54.000 0.243 0.000 0.748 123 D CB 0.569 41.617 40.800 0.412 0.000 1.387 123 D HN 0.036 nan 8.370 nan 0.000 0.438 124 I N -1.729 118.904 120.570 0.104 0.000 2.533 124 I HA 0.555 4.725 4.170 0.000 0.000 0.290 124 I C -0.947 175.048 176.117 -0.204 0.000 1.056 124 I CA -1.375 59.886 61.300 -0.065 0.000 1.057 124 I CB 2.083 40.040 38.000 -0.071 0.000 1.240 124 I HN 0.479 nan 8.210 nan 0.000 0.423 125 L N 7.277 128.206 121.223 -0.490 0.000 2.380 125 L HA 0.631 4.971 4.340 0.000 0.000 0.273 125 L C -0.557 176.201 176.870 -0.188 0.000 1.138 125 L CA -0.274 54.296 54.840 -0.448 0.000 0.832 125 L CB 1.074 42.744 42.059 -0.647 0.000 1.124 125 L HN 0.687 nan 8.230 nan 0.000 0.454 126 V N 1.486 121.347 119.914 -0.089 0.000 2.817 126 V HA 0.406 4.526 4.120 0.000 0.000 0.303 126 V C -0.626 175.462 176.094 -0.010 0.000 1.151 126 V CA -1.298 60.974 62.300 -0.047 0.000 0.929 126 V CB 1.501 33.301 31.823 -0.038 0.000 1.030 126 V HN 0.720 nan 8.190 nan 0.000 0.427 127 K N 2.517 122.913 120.400 -0.007 0.000 2.412 127 K HA 0.680 5.000 4.320 0.000 0.000 0.281 127 K C -0.775 175.832 176.600 0.012 0.000 1.027 127 K CA 0.459 56.752 56.287 0.011 0.000 0.989 127 K CB 0.967 33.471 32.500 0.008 0.000 0.935 127 K HN 1.350 nan 8.250 nan 0.000 0.475 128 V N 2.637 122.565 119.914 0.023 0.000 3.108 128 V HA 0.290 4.410 4.120 0.000 0.000 0.287 128 V C -1.112 174.996 176.094 0.023 0.000 1.436 128 V CA -0.653 61.657 62.300 0.018 0.000 1.001 128 V CB 2.101 33.934 31.823 0.016 0.000 1.141 128 V HN 0.902 nan 8.190 nan 0.000 0.443 129 S N 5.071 120.779 115.700 0.014 0.000 2.572 129 S HA 0.396 4.866 4.470 0.000 0.000 0.279 129 S C -1.653 172.954 174.600 0.011 0.000 1.341 129 S CA -0.330 57.877 58.200 0.011 0.000 1.043 129 S CB 1.442 64.644 63.200 0.004 0.000 0.887 129 S HN 0.741 nan 8.310 nan 0.000 0.516 130 P HA -0.031 nan 4.420 nan 0.000 0.219 130 P C 1.079 178.378 177.300 -0.002 0.000 1.146 130 P CA 0.893 63.994 63.100 0.001 0.000 0.808 130 P CB 0.154 31.844 31.700 -0.016 0.000 0.779 131 R N -0.731 119.765 120.500 -0.006 0.000 2.081 131 R HA -0.009 4.331 4.340 0.000 0.000 0.235 131 R C 0.725 177.020 176.300 -0.008 0.000 1.131 131 R CA 0.763 56.856 56.100 -0.010 0.000 0.960 131 R CB -1.200 29.092 30.300 -0.013 0.000 0.856 131 R HN 0.237 nan 8.270 nan 0.000 0.436 132 N N 1.512 120.209 118.700 -0.005 0.000 2.416 132 N HA 0.028 4.768 4.740 0.000 0.000 0.265 132 N C -0.433 175.080 175.510 0.005 0.000 1.195 132 N CA 0.522 53.568 53.050 -0.007 0.000 0.943 132 N CB 0.652 39.133 38.487 -0.010 0.000 1.115 132 N HN 0.187 nan 8.380 nan 0.000 0.481 133 I N 2.900 123.473 120.570 0.005 0.000 2.954 133 I HA 0.216 4.386 4.170 0.000 0.000 0.312 133 I C -2.180 173.956 176.117 0.032 0.000 1.391 133 I CA -1.549 59.771 61.300 0.034 0.000 0.906 133 I CB 0.635 38.662 38.000 0.044 0.000 2.079 133 I HN 0.037 nan 8.210 nan 0.000 0.618 134 P HA 0.069 nan 4.420 nan 0.000 0.264 134 P C 0.796 178.099 177.300 0.005 0.000 1.236 134 P CA 0.138 63.206 63.100 -0.052 0.000 0.811 134 P CB 0.516 32.172 31.700 -0.073 0.000 0.840 135 E N 2.249 122.459 120.200 0.017 0.000 2.233 135 E HA -0.154 4.196 4.350 0.000 0.000 0.199 135 E C 0.494 177.300 176.600 0.343 0.000 1.004 135 E CA 1.248 57.784 56.400 0.227 0.000 0.819 135 E CB -0.197 29.645 29.700 0.236 0.000 0.738 135 E HN 0.602 nan 8.360 nan 0.000 0.478 136 F N -2.949 117.006 119.950 0.008 0.000 3.332 136 F HA 0.462 4.989 4.527 0.000 0.000 0.327 136 F C -1.805 173.957 175.800 -0.064 0.000 1.128 136 F CA -1.404 56.565 58.000 -0.052 0.000 0.854 136 F CB 0.832 39.789 39.000 -0.073 0.000 1.500 136 F HN -0.361 nan 8.300 nan 0.000 0.485 137 I N 1.104 121.756 120.570 0.137 0.000 2.569 137 I HA 0.309 4.479 4.170 0.000 0.000 0.290 137 I C -0.801 175.387 176.117 0.119 0.000 1.088 137 I CA -0.610 60.688 61.300 -0.003 0.000 1.047 137 I CB 2.007 39.980 38.000 -0.045 0.000 1.237 137 I HN 0.538 nan 8.210 nan 0.000 0.421 138 E N 4.272 124.518 120.200 0.077 0.000 2.376 138 E HA 0.325 4.675 4.350 0.000 0.000 0.266 138 E C -0.990 175.619 176.600 0.015 0.000 1.009 138 E CA -0.141 56.320 56.400 0.103 0.000 0.902 138 E CB 1.130 30.880 29.700 0.084 0.000 0.972 138 E HN 0.275 nan 8.360 nan 0.000 0.439 139 V N 3.730 123.641 119.914 -0.005 0.000 2.378 139 V HA 0.025 4.145 4.120 0.000 0.000 0.288 139 V C 0.074 176.212 176.094 0.073 0.000 1.016 139 V CA -0.824 61.483 62.300 0.011 0.000 0.840 139 V CB 1.344 33.142 31.823 -0.042 0.000 0.994 139 V HN 0.682 nan 8.190 nan 0.000 0.431 140 D N 3.077 123.518 120.400 0.067 0.000 2.494 140 D HA -0.049 4.591 4.640 0.000 0.000 0.249 140 D C 0.544 176.888 176.300 0.072 0.000 1.223 140 D CA -0.139 53.899 54.000 0.062 0.000 0.865 140 D CB 0.374 41.201 40.800 0.045 0.000 0.974 140 D HN 0.293 nan 8.370 nan 0.000 0.491 141 V N 0.294 120.272 119.914 0.105 0.000 2.434 141 V HA 0.152 4.272 4.120 0.000 0.000 0.281 141 V C 0.335 176.467 176.094 0.063 0.000 1.005 141 V CA 0.803 63.160 62.300 0.094 0.000 1.089 141 V CB 0.354 32.258 31.823 0.135 0.000 0.978 141 V HN 0.391 nan 8.190 nan 0.000 0.474 142 S N 3.951 119.676 115.700 0.042 0.000 2.707 142 S HA 0.156 4.626 4.470 0.000 0.000 0.224 142 S C 1.435 176.049 174.600 0.022 0.000 0.931 142 S CA 0.270 58.488 58.200 0.030 0.000 1.243 142 S CB -0.129 63.089 63.200 0.031 0.000 0.949 142 S HN 0.857 nan 8.310 nan 0.000 0.384 143 G N 2.105 110.919 108.800 0.024 0.000 2.848 143 G HA2 0.177 4.137 3.960 0.000 0.000 0.208 143 G HA3 0.177 4.137 3.960 0.000 0.000 0.208 143 G C 0.273 175.183 174.900 0.017 0.000 1.152 143 G CA 0.238 45.350 45.100 0.020 0.000 0.789 143 G HN 0.277 nan 8.290 nan 0.000 0.531 144 L N 1.393 122.625 121.223 0.016 0.000 2.433 144 L HA 0.337 4.677 4.340 0.000 0.000 0.275 144 L C 0.287 177.158 176.870 0.001 0.000 1.128 144 L CA -0.018 54.827 54.840 0.007 0.000 0.875 144 L CB 0.579 42.638 42.059 0.000 0.000 1.171 144 L HN 0.162 nan 8.230 nan 0.000 0.463 145 E N 3.520 123.721 120.200 0.002 0.000 2.239 145 E HA 0.411 4.761 4.350 0.000 0.000 0.261 145 E C -0.094 176.503 176.600 -0.005 0.000 1.016 145 E CA -0.771 55.629 56.400 -0.000 0.000 0.882 145 E CB 1.164 30.866 29.700 0.004 0.000 1.190 145 E HN 0.401 nan 8.360 nan 0.000 0.415 146 I N -0.057 120.510 120.570 -0.006 0.000 2.752 146 I HA 0.300 4.470 4.170 0.000 0.000 0.289 146 I C 0.983 177.097 176.117 -0.005 0.000 1.197 146 I CA 0.711 62.005 61.300 -0.009 0.000 1.432 146 I CB -0.193 37.802 38.000 -0.007 0.000 1.359 146 I HN 0.694 nan 8.210 nan 0.000 0.571 147 G N 3.423 112.218 108.800 -0.007 0.000 2.199 147 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 147 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 147 G C -0.227 174.674 174.900 0.002 0.000 0.982 147 G CA 0.319 45.418 45.100 -0.002 0.000 0.632 147 G HN 0.781 nan 8.290 nan 0.000 0.529 148 D N 0.143 120.542 120.400 -0.003 0.000 2.437 148 D HA 0.810 5.450 4.640 0.000 0.000 0.259 148 D C 0.380 176.666 176.300 -0.024 0.000 1.118 148 D CA 0.181 54.182 54.000 0.002 0.000 1.017 148 D CB 1.465 42.270 40.800 0.008 0.000 1.120 148 D HN 0.200 nan 8.370 nan 0.000 0.541 149 S N -0.605 115.073 115.700 -0.036 0.000 2.625 149 S HA 0.585 5.055 4.470 0.000 0.000 0.271 149 S C -1.468 173.023 174.600 -0.182 0.000 1.161 149 S CA -0.783 57.340 58.200 -0.129 0.000 0.820 149 S CB 1.326 64.407 63.200 -0.198 0.000 1.137 149 S HN 0.390 nan 8.310 nan 0.000 0.470 150 L N 1.831 122.897 121.223 -0.262 0.000 2.385 150 L HA 0.673 5.013 4.340 0.000 0.000 0.273 150 L C -1.416 175.287 176.870 -0.279 0.000 0.990 150 L CA -0.413 54.328 54.840 -0.165 0.000 0.821 150 L CB 1.332 43.383 42.059 -0.013 0.000 1.279 150 L HN 0.825 nan 8.230 nan 0.000 0.412 151 H N 2.257 121.346 119.070 0.032 0.000 2.649 151 H HA 0.528 5.084 4.556 0.000 0.000 0.337 151 H C 0.679 176.007 175.328 0.001 0.000 1.282 151 H CA -0.020 56.038 56.048 0.017 0.000 1.333 151 H CB 1.521 31.288 29.762 0.008 0.000 1.787 151 H HN 0.672 nan 8.280 nan 0.000 0.632 152 A N 0.218 123.105 122.820 0.112 0.000 1.968 152 A HA -0.140 4.180 4.320 0.000 0.000 0.217 152 A C 1.960 179.561 177.584 0.029 0.000 1.169 152 A CA 1.504 53.554 52.037 0.021 0.000 0.638 152 A CB -1.015 17.962 19.000 -0.039 0.000 0.812 152 A HN 0.676 nan 8.150 nan 0.000 0.446 153 S N -0.445 115.283 115.700 0.047 0.000 2.595 153 S HA -0.042 4.428 4.470 0.000 0.000 0.235 153 S C 0.084 174.702 174.600 0.030 0.000 0.974 153 S CA 1.048 59.260 58.200 0.020 0.000 0.942 153 S CB -0.210 62.987 63.200 -0.005 0.000 0.766 153 S HN 0.476 nan 8.310 nan 0.000 0.536 154 D N 0.690 121.123 120.400 0.055 0.000 2.535 154 D HA 0.351 4.991 4.640 0.000 0.000 0.229 154 D C -0.156 176.168 176.300 0.040 0.000 1.238 154 D CA -0.195 53.838 54.000 0.054 0.000 0.824 154 D CB 0.255 41.109 40.800 0.089 0.000 1.045 154 D HN 0.380 nan 8.370 nan 0.000 0.500 155 L N 0.844 122.082 121.223 0.025 0.000 2.395 155 L HA 0.253 4.593 4.340 0.000 0.000 0.269 155 L C 0.866 177.737 176.870 0.002 0.000 1.133 155 L CA -0.444 54.403 54.840 0.011 0.000 0.812 155 L CB 1.058 43.114 42.059 -0.004 0.000 1.125 155 L HN -0.250 nan 8.230 nan 0.000 0.452 156 K N 3.395 123.793 120.400 -0.002 0.000 2.250 156 K HA 0.334 4.654 4.320 0.000 0.000 0.285 156 K C -1.220 175.367 176.600 -0.023 0.000 1.097 156 K CA -0.655 55.626 56.287 -0.010 0.000 0.913 156 K CB 0.279 32.774 32.500 -0.007 0.000 1.179 156 K HN 0.335 nan 8.250 nan 0.000 0.462 157 L N 6.848 128.057 121.223 -0.023 0.000 2.290 157 L HA 0.347 4.687 4.340 0.000 0.000 0.284 157 L C -1.680 175.169 176.870 -0.035 0.000 1.078 157 L CA -1.622 53.199 54.840 -0.030 0.000 0.815 157 L CB 0.429 42.472 42.059 -0.025 0.000 1.162 157 L HN 0.636 nan 8.230 nan 0.000 0.435 158 P HA 0.245 nan 4.420 nan 0.000 0.272 158 P C -2.606 174.671 177.300 -0.039 0.000 1.240 158 P CA -1.239 61.830 63.100 -0.051 0.000 0.791 158 P CB -0.353 31.305 31.700 -0.070 0.000 0.978 159 P HA 0.133 nan 4.420 nan 0.000 0.269 159 P C 0.849 178.134 177.300 -0.025 0.000 1.209 159 P CA 0.879 63.962 63.100 -0.028 0.000 0.776 159 P CB -0.034 31.649 31.700 -0.028 0.000 0.876 160 G N 0.261 109.050 108.800 -0.019 0.000 2.160 160 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 160 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 160 G C -0.117 174.775 174.900 -0.013 0.000 1.008 160 G CA 0.041 45.132 45.100 -0.015 0.000 0.724 160 G HN 0.530 nan 8.290 nan 0.000 0.514 161 V N -0.218 119.686 119.914 -0.016 0.000 3.007 161 V HA 0.804 4.924 4.120 0.000 0.000 0.311 161 V C -0.152 175.932 176.094 -0.017 0.000 1.120 161 V CA -0.320 61.971 62.300 -0.016 0.000 0.980 161 V CB 2.165 33.975 31.823 -0.022 0.000 1.033 161 V HN 0.696 nan 8.190 nan 0.000 0.429 162 E N 2.948 123.138 120.200 -0.016 0.000 2.367 162 E HA 0.655 5.005 4.350 0.000 0.000 0.273 162 E C -0.928 175.656 176.600 -0.027 0.000 0.903 162 E CA -1.099 55.289 56.400 -0.019 0.000 0.764 162 E CB 2.217 31.909 29.700 -0.014 0.000 1.252 162 E HN 0.674 nan 8.360 nan 0.000 0.446 163 L N 0.140 121.344 121.223 -0.032 0.000 2.407 163 L HA 0.610 4.950 4.340 0.000 0.000 0.282 163 L C 0.225 177.067 176.870 -0.046 0.000 1.110 163 L CA -0.654 54.158 54.840 -0.047 0.000 0.863 163 L CB 0.525 42.555 42.059 -0.050 0.000 1.207 163 L HN 0.701 nan 8.230 nan 0.000 0.454 164 A N 5.130 127.917 122.820 -0.054 0.000 3.019 164 A HA 0.520 4.840 4.320 0.000 0.000 0.262 164 A C 0.541 178.086 177.584 -0.064 0.000 1.509 164 A CA 0.235 52.243 52.037 -0.048 0.000 1.159 164 A CB -0.732 18.245 19.000 -0.038 0.000 1.042 164 A HN 0.846 nan 8.150 nan 0.000 0.641 165 V N -3.234 116.641 119.914 -0.066 0.000 3.149 165 V HA 0.794 4.914 4.120 0.000 0.000 0.310 165 V C 0.059 176.126 176.094 -0.045 0.000 1.353 165 V CA -0.250 62.008 62.300 -0.069 0.000 1.040 165 V CB 1.070 32.824 31.823 -0.116 0.000 1.136 165 V HN 0.548 nan 8.190 nan 0.000 0.477 166 S N 1.071 116.746 115.700 -0.042 0.000 2.513 166 S HA 0.536 5.006 4.470 0.000 0.000 0.276 166 S C -2.158 172.425 174.600 -0.028 0.000 1.254 166 S CA -1.141 57.044 58.200 -0.024 0.000 1.053 166 S CB 0.809 64.005 63.200 -0.007 0.000 0.958 166 S HN 0.860 nan 8.310 nan 0.000 0.491 167 P HA 0.243 nan 4.420 nan 0.000 0.238 167 P C -0.112 177.179 177.300 -0.015 0.000 1.714 167 P CA 0.444 63.532 63.100 -0.019 0.000 0.908 167 P CB -0.077 31.612 31.700 -0.019 0.000 1.893 168 E N -0.932 119.267 120.200 -0.001 0.000 2.371 168 E HA 0.020 4.370 4.350 0.000 0.000 0.174 168 E C 0.100 176.753 176.600 0.088 0.000 0.913 168 E CA 0.004 56.410 56.400 0.010 0.000 1.371 168 E CB -0.419 29.269 29.700 -0.020 0.000 1.791 168 E HN 0.007 nan 8.360 nan 0.000 0.765 169 E N 1.128 121.355 120.200 0.046 0.000 2.437 169 E HA 0.131 4.481 4.350 0.000 0.000 0.263 169 E C -0.068 176.578 176.600 0.077 0.000 1.030 169 E CA 0.670 57.094 56.400 0.039 0.000 0.934 169 E CB 0.621 30.263 29.700 -0.098 0.000 0.943 169 E HN 0.242 nan 8.360 nan 0.000 0.444 170 T N 1.410 116.024 114.554 0.100 0.000 2.849 170 T HA 0.298 4.648 4.350 0.000 0.000 0.284 170 T C 0.960 175.709 174.700 0.082 0.000 1.004 170 T CA -0.656 61.461 62.100 0.030 0.000 1.021 170 T CB 0.670 69.544 68.868 0.010 0.000 1.013 170 T HN 0.401 nan 8.240 nan 0.000 0.527 171 I N -0.185 120.413 120.570 0.046 0.000 4.228 171 I HA 0.497 4.667 4.170 0.000 0.000 0.298 171 I C 0.992 177.179 176.117 0.116 0.000 1.206 171 I CA 0.126 61.521 61.300 0.159 0.000 1.322 171 I CB -0.442 37.654 38.000 0.160 0.000 1.411 171 I HN 0.943 nan 8.210 nan 0.000 0.454 172 A N 0.311 123.121 122.820 -0.018 0.000 2.540 172 A HA 0.894 5.214 4.320 0.000 0.000 0.291 172 A C -1.523 175.989 177.584 -0.119 0.000 1.083 172 A CA 0.250 52.212 52.037 -0.126 0.000 0.650 172 A CB 1.254 20.093 19.000 -0.269 0.000 1.292 172 A HN 0.273 nan 8.150 nan 0.000 0.435 173 A N -1.298 121.447 122.820 -0.125 0.000 2.524 173 A HA 0.783 5.103 4.320 0.000 0.000 0.303 173 A C -1.829 175.706 177.584 -0.082 0.000 1.195 173 A CA -0.015 51.966 52.037 -0.092 0.000 0.651 173 A CB 0.670 19.625 19.000 -0.074 0.000 1.323 173 A HN 1.844 nan 8.150 nan 0.000 0.479 174 V N 1.369 121.249 119.914 -0.057 0.000 2.445 174 V HA 0.503 4.623 4.120 0.000 0.000 0.283 174 V C -0.176 175.897 176.094 -0.034 0.000 1.014 174 V CA -0.353 61.919 62.300 -0.046 0.000 0.852 174 V CB 0.799 32.601 31.823 -0.035 0.000 1.021 174 V HN 1.297 nan 8.190 nan 0.000 0.435 175 V N 3.534 123.427 119.914 -0.035 0.000 2.837 175 V HA 0.774 4.894 4.120 0.000 0.000 0.310 175 V C -2.415 173.666 176.094 -0.022 0.000 1.059 175 V CA -2.424 59.861 62.300 -0.026 0.000 1.004 175 V CB 1.446 33.253 31.823 -0.026 0.000 1.045 175 V HN 0.591 nan 8.190 nan 0.000 0.465 176 P HA 0.386 nan 4.420 nan 0.000 0.274 176 P C -2.317 174.975 177.300 -0.013 0.000 1.256 176 P CA -1.168 61.924 63.100 -0.013 0.000 0.795 176 P CB -0.244 31.451 31.700 -0.009 0.000 1.038 177 P HA 0.016 nan 4.420 nan 0.000 0.335 177 P C -0.113 177.181 177.300 -0.009 0.000 1.416 177 P CA 0.561 63.655 63.100 -0.011 0.000 0.828 177 P CB 0.229 31.924 31.700 -0.009 0.000 1.966 178 E N -3.484 116.711 120.200 -0.008 0.000 2.672 178 E HA 0.084 4.434 4.350 0.000 0.000 0.100 178 E C -0.204 176.393 176.600 -0.005 0.000 0.791 178 E CA -0.244 56.152 56.400 -0.006 0.000 1.474 178 E CB -1.190 28.506 29.700 -0.007 0.000 0.918 178 E HN 0.069 nan 8.360 nan 0.000 0.397 179 D N 1.357 121.754 120.400 -0.005 0.000 2.018 179 D HA -0.011 4.629 4.640 0.000 0.000 0.296 179 D C 1.992 178.290 176.300 -0.003 0.000 1.100 179 D CA 1.661 55.658 54.000 -0.004 0.000 0.986 179 D CB 0.432 41.229 40.800 -0.004 0.000 1.127 179 D HN 0.023 nan 8.370 nan 0.000 0.421 180 V N -0.637 119.275 119.914 -0.003 0.000 2.324 180 V HA -0.169 3.951 4.120 0.000 0.000 0.250 180 V C 1.985 178.078 176.094 -0.002 0.000 1.060 180 V CA 1.908 64.206 62.300 -0.002 0.000 1.042 180 V CB -0.811 31.010 31.823 -0.002 0.000 0.650 180 V HN 0.323 nan 8.190 nan 0.000 0.450 181 E N 0.875 121.074 120.200 -0.002 0.000 2.118 181 E HA -0.217 4.133 4.350 0.000 0.000 0.195 181 E C 2.252 178.851 176.600 -0.002 0.000 0.992 181 E CA 1.942 58.341 56.400 -0.002 0.000 0.804 181 E CB -0.234 29.465 29.700 -0.002 0.000 0.741 181 E HN 0.733 nan 8.360 nan 0.000 0.458 182 K N 0.200 120.599 120.400 -0.003 0.000 2.137 182 K HA 0.049 4.369 4.320 0.000 0.000 0.202 182 K C 2.436 179.035 176.600 -0.002 0.000 1.052 182 K CA 0.330 56.616 56.287 -0.002 0.000 0.961 182 K CB -0.022 32.476 32.500 -0.003 0.000 0.741 182 K HN 0.058 nan 8.250 nan 0.000 0.452 183 L N 0.786 122.008 121.223 -0.002 0.000 1.994 183 L HA -0.205 4.135 4.340 0.000 0.000 0.208 183 L C 2.649 179.518 176.870 -0.002 0.000 1.071 183 L CA 1.390 56.229 54.840 -0.002 0.000 0.745 183 L CB -0.648 41.410 42.059 -0.002 0.000 0.892 183 L HN 0.208 nan 8.230 nan 0.000 0.431 184 A N -0.063 122.756 122.820 -0.002 0.000 1.877 184 A HA -0.255 4.065 4.320 0.000 0.000 0.216 184 A C 2.172 179.756 177.584 -0.001 0.000 1.186 184 A CA 1.927 53.963 52.037 -0.001 0.000 0.620 184 A CB -0.495 18.504 19.000 -0.001 0.000 0.822 184 A HN 0.423 nan 8.150 nan 0.000 0.443 185 E N 0.365 120.565 120.200 -0.001 0.000 2.047 185 E HA -0.177 4.173 4.350 0.000 0.000 0.191 185 E C 1.834 178.433 176.600 -0.001 0.000 0.987 185 E CA 1.893 58.292 56.400 -0.001 0.000 0.799 185 E CB -0.344 29.355 29.700 -0.001 0.000 0.752 185 E HN 0.699 nan 8.360 nan 0.000 0.449 186 E N -0.125 120.074 120.200 -0.001 0.000 2.106 186 E HA -0.119 4.231 4.350 0.000 0.000 0.192 186 E C 2.030 178.630 176.600 -0.001 0.000 0.984 186 E CA 0.908 57.308 56.400 -0.001 0.000 0.806 186 E CB -0.224 29.475 29.700 -0.002 0.000 0.750 186 E HN 0.399 nan 8.360 nan 0.000 0.458 187 A N 1.095 123.915 122.820 -0.001 0.000 2.019 187 A HA -0.098 4.222 4.320 0.000 0.000 0.219 187 A C 2.231 179.815 177.584 -0.001 0.000 1.164 187 A CA 1.747 53.783 52.037 -0.001 0.000 0.644 187 A CB -0.335 18.664 19.000 -0.001 0.000 0.805 187 A HN 0.296 nan 8.150 nan 0.000 0.449 188 A N -0.949 121.870 122.820 -0.001 0.000 1.942 188 A HA 0.520 4.840 4.320 0.000 0.000 0.209 188 A C 2.231 179.815 177.584 -0.001 0.000 1.214 188 A CA 1.068 53.104 52.037 -0.001 0.000 0.686 188 A CB -0.661 18.338 19.000 -0.001 0.000 0.871 188 A HN 0.969 nan 8.150 nan 0.000 0.460 189 A N -0.101 122.719 122.820 -0.001 0.000 2.239 189 A HA 0.164 4.484 4.320 0.000 0.000 0.209 189 A C 0.788 178.372 177.584 -0.000 0.000 1.171 189 A CA 0.456 52.492 52.037 -0.000 0.000 0.768 189 A CB -0.229 18.770 19.000 -0.000 0.000 0.790 189 A HN 0.628 nan 8.150 nan 0.000 0.478 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440